tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate

C35H46N2O4Si — CID 100985159

About tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 100985159) has the molecular formula C35H46N2O4Si and a molecular weight of 586.85 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
• PubChem CID: 100985159
• Molecular Formula: C35H46N2O4Si
• Molecular Weight: 586.85 g/mol
• Exact Mass: 586.32
• IUPAC Name: tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
• SMILES: C=C[C@H]([C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1
• InChI: InChI=1S/C35H46N2O4Si/c1-8-31(37(39)25-27-18-12-9-13-19-27)32-24-28(26-36(32)33(38)40-34(2,3)4)41-42(35(5,6)7,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h8-23,28,31-32,39H,1,24-26H2,2-7H3/t28-,31-,32+/m1/s1
• InChIKey: WGRVADJPYYRTQY-ADVLSPMASA-N
• XLogP: 6.39
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.85
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (CID 100985159) is tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is C=C[C@H]([C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1.

What is the InChIKey of tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?

The InChIKey is WGRVADJPYYRTQY-ADVLSPMASA-N. The full InChI is InChI=1S/C35H46N2O4Si/c1-8-31(37(39)25-27-18-12-9-13-19-27)32-24-28(26-36(32)33(38)40-34(2,3)4)41-42(35(5,6)7,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h8-23,28,31-32,39H,1,24-26H2,2-7H3/t28-,31-,32+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 586.85 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 100985159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).